#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310855
loop_
_publ_author_name
'Antonia E. Bradley'
'Christopher Hardacre'
'Mark Nieuwenhuyzen'
'William R. Pitner'
'David Sanders'
'Kenneth R. Seddon'
'Robert C. Thied'
_publ_section_title
;
 A Structural and Electrochemical Investigation of
 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions
 [{UO2(NO3)2}2(μ4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2514
_journal_paper_doi               10.1021/ic035350b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H57 N11 O23 U2'
_chemical_formula_weight         1439.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.555(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.722(3)
_cell_length_b                   32.631(7)
_cell_length_c                   10.587(2)
_cell_measurement_temperature    153(2)
_cell_volume                     5052.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1723
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39166
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    6.489
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.336
_refine_diff_density_min         -5.499
_refine_diff_density_rms         0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.1506
_refine_ls_shift/su_max          0.311
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1456P)²+1783.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4105
_refine_ls_wR_factor_ref         0.4463
_reflns_number_gt                3627
_reflns_number_total             6604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035350bsi20031121_013707_5.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5052.5(19)
_cod_database_code               4310855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.65629(12) 0.23822(6) 0.59048(18) 0.0306(6) Uani 1 1 d . . .
O1A O 1.587(3) 0.2258(11) 0.446(4) 0.044(10) Uani 1 1 d U . .
O2A O 1.670(3) 0.2561(12) 0.738(4) 0.058(11) Uani 1 1 d U . .
U2 U 1.29136(12) 0.26728(6) 0.83477(17) 0.0289(6) Uani 1 1 d . . .
O1B O 1.2918(18) 0.2320(8) 0.682(3) 0.014(6) Uani 1 1 d U . .
O2B O 1.347(2) 0.2790(10) 0.981(3) 0.037(9) Uani 1 1 d U . .
N1 N 1.758(4) 0.1598(14) 0.607(5) 0.053(15) Uani 1 1 d . . .
O11 O 1.675(3) 0.1633(11) 0.645(4) 0.057(13) Uani 1 1 d . . .
O12 O 1.786(2) 0.1906(12) 0.548(3) 0.039(9) Uani 1 1 d . . .
O13 O 1.799(3) 0.1286(15) 0.621(5) 0.070(13) Uani 1 1 d . . .
N2 N 1.760(3) 0.3027(13) 0.481(4) 0.032(10) Uani 1 1 d U . .
O21 O 1.796(2) 0.2687(10) 0.497(3) 0.034(8) Uani 1 1 d U . .
O22 O 1.678(2) 0.3090(11) 0.504(3) 0.038(9) Uani 1 1 d U . .
O23 O 1.800(2) 0.3316(12) 0.432(4) 0.049(11) Uani 1 1 d . . .
O1 O 1.542(2) 0.2835(11) 0.634(3) 0.039(9) Uani 1 1 d U . .
C1 C 1.480(3) 0.2734(14) 0.700(4) 0.025(11) Uani 1 1 d U . .
O2 O 1.413(2) 0.2961(10) 0.727(4) 0.039(9) Uani 1 1 d . . .
C2 C 1.484(6) 0.232(2) 0.748(8) 0.08(2) Uani 1 1 d U . .
O3 O 1.536(2) 0.2080(10) 0.696(3) 0.033(8) Uani 1 1 d U . .
O4 O 1.406(2) 0.2176(11) 0.789(3) 0.040(9) Uani 1 1 d U . .
N3 N 1.201(3) 0.3491(16) 0.833(5) 0.047(13) Uani 1 1 d . . .
O31 O 1.281(3) 0.3435(12) 0.790(4) 0.047(10) Uani 1 1 d . . .
O32 O 1.167(2) 0.3176(14) 0.874(4) 0.055(12) Uani 1 1 d . . .
O33 O 1.165(3) 0.3823(16) 0.830(6) 0.087(17) Uani 1 1 d . . .
N4 N 1.260(3) 0.1977(14) 0.915(4) 0.045(11) Uani 1 1 d U . .
O41 O 1.155(2) 0.2387(11) 0.920(3) 0.037(9) Uani 1 1 d U . .
O42 O 1.2933(15) 0.2317(7) 1.019(2) 0.000(5) Uiso 1 1 d . . .
O43 O 1.147(3) 0.1778(13) 1.001(4) 0.058(11) Uiso 1 1 d . . .
N5 N 0.625(3) -0.0137(15) 0.188(5) 0.046(13) Uani 1 1 d . . .
O51 O 0.655(4) -0.0481(17) 0.219(5) 0.090(17) Uani 1 1 d . . .
O52 O 0.572(5) 0.0032(15) 0.253(5) 0.092(18) Uani 1 1 d . . .
O53 O 0.639(4) 0.0008(14) 0.086(4) 0.079(16) Uani 1 1 d . . .
C1A C 0.353(4) 0.1280(15) 0.623(5) 0.042(14) Uani 1 1 d D . .
H1A1 H 0.3838 0.1422 0.6975 0.063 Uiso 1 1 d R . .
H1A2 H 0.3169 0.1051 0.6512 0.063 Uiso 1 1 d R . .
H1A3 H 0.3119 0.1472 0.5731 0.063 Uiso 1 1 d R . .
N1A N 0.521(3) 0.1134(12) 0.404(4) 0.038(11) Uani 1 1 d D . .
C2A C 0.465(4) 0.1373(14) 0.479(4) 0.039(14) Uani 1 1 d D . .
H2A H 0.4618 0.1664 0.4808 0.046 Uiso 1 1 calc R . .
N3A N 0.420(2) 0.1134(11) 0.541(4) 0.034(11) Uani 1 1 d D . .
C4A C 0.436(4) 0.0720(15) 0.521(6) 0.057(18) Uani 1 1 d D . .
H4A H 0.4075 0.0492 0.5571 0.069 Uiso 1 1 calc R . .
C5A C 0.498(4) 0.0715(18) 0.441(6) 0.07(2) Uani 1 1 d D . .
H5A H 0.5241 0.0473 0.4106 0.081 Uiso 1 1 calc R . .
C6A C 0.581(3) 0.1266(17) 0.321(5) 0.045(15) Uani 1 1 d D . .
H6A1 H 0.5994 0.1550 0.3436 0.055 Uiso 1 1 calc R . .
H6A2 H 0.5482 0.1270 0.2340 0.055 Uiso 1 1 calc R . .
C7A C 0.668(4) 0.0994(17) 0.323(7) 0.056(18) Uani 1 1 d D . .
H7A1 H 0.6971 0.0964 0.4110 0.067 Uiso 1 1 calc R . .
H7A2 H 0.6503 0.0718 0.2897 0.067 Uiso 1 1 calc R . .
C8A C 0.735(5) 0.1188(18) 0.241(6) 0.056(17) Uani 1 1 d . . .
H8A1 H 0.7032 0.1254 0.1556 0.067 Uiso 1 1 calc R . .
H8A2 H 0.7591 0.1447 0.2804 0.067 Uiso 1 1 calc R . .
C9A C 0.813(4) 0.090(3) 0.227(7) 0.09(3) Uani 1 1 d . . .
H9A1 H 0.7885 0.0628 0.1978 0.109 Uiso 1 1 calc R . .
H9A2 H 0.8498 0.1006 0.1610 0.109 Uiso 1 1 calc R . .
C10A C 0.871(5) 0.085(3) 0.342(9) 0.09(3) Uani 1 1 d . . .
H10A H 0.8350 0.0741 0.4087 0.111 Uiso 1 1 calc R . .
H10B H 0.8968 0.1118 0.3715 0.111 Uiso 1 1 calc R . .
C11A C 0.946(18) 0.056(5) 0.320(14) 0.35(16) Uani 1 1 d . . .
H11A H 0.9173 0.0289 0.3272 0.520 Uiso 1 1 d R . .
H11B H 0.9993 0.0581 0.3839 0.520 Uiso 1 1 d R . .
H11C H 0.9642 0.0592 0.2351 0.520 Uiso 1 1 d R . .
C1B C 0.353(5) 0.080(3) 0.102(7) 0.09(3) Uani 1 1 d . . .
H1B1 H 0.3158 0.0602 0.0493 0.133 Uiso 1 1 d R . .
H1B2 H 0.3154 0.1042 0.1161 0.133 Uiso 1 1 d R . .
H1B3 H 0.3743 0.0675 0.1843 0.133 Uiso 1 1 d R . .
N1B N 0.558(4) 0.0941(15) -0.050(5) 0.059(15) Uani 1 1 d . . .
C2B C 0.505(4) 0.0724(18) 0.012(6) 0.047(16) Uani 1 1 d . . .
H2B H 0.5173 0.0450 0.0397 0.057 Uiso 1 1 calc R . .
N3B N 0.429(4) 0.0933(16) 0.034(6) 0.068(18) Uani 1 1 d . . .
C4B C 0.435(5) 0.130(2) -0.034(8) 0.08(3) Uani 1 1 d . . .
H4B H 0.3902 0.1513 -0.0417 0.091 Uiso 1 1 calc R . .
C5B C 0.510(5) 0.1309(17) -0.085(7) 0.06(2) Uani 1 1 d . . .
H5B H 0.5300 0.1523 -0.1366 0.071 Uiso 1 1 calc R . .
C6B C 0.640(4) 0.084(2) -0.084(7) 0.07(2) Uani 1 1 d . . .
H6B1 H 0.6733 0.0674 -0.0142 0.080 Uiso 1 1 calc R . .
H6B2 H 0.6760 0.1089 -0.0938 0.080 Uiso 1 1 calc R . .
C7B C 0.638(4) 0.0585(19) -0.208(6) 0.053(17) Uani 1 1 d . . .
H7B1 H 0.5939 0.0356 -0.2040 0.064 Uiso 1 1 calc R . .
H7B2 H 0.6140 0.0763 -0.2800 0.064 Uiso 1 1 calc R . .
C8B C 0.730(6) 0.041(2) -0.236(7) 0.09(3) Uani 1 1 d . . .
H8B1 H 0.7745 0.0634 -0.2338 0.106 Uiso 1 1 calc R . .
H8B2 H 0.7515 0.0216 -0.1660 0.106 Uiso 1 1 calc R . .
C9B C 0.730(4) 0.018(2) -0.361(7) 0.07(2) Uani 1 1 d . . .
H9B1 H 0.6850 -0.0045 -0.3632 0.083 Uiso 1 1 calc R . .
H9B2 H 0.7089 0.0372 -0.4308 0.083 Uiso 1 1 calc R . .
C10B C 0.819(6) 0.001(3) -0.388(8) 0.10(3) Uani 1 1 d . . .
H10C H 0.8621 0.0233 -0.3970 0.119 Uiso 1 1 calc R . .
H10D H 0.8443 -0.0159 -0.3131 0.119 Uiso 1 1 calc R . .
C11B C 0.815(9) -0.025(3) -0.498(11) 0.18(7) Uani 1 1 d . . .
H11D H 0.7987 -0.0528 -0.4777 0.264 Uiso 1 1 d R . .
H11E H 0.8749 -0.0247 -0.5307 0.264 Uiso 1 1 d R . .
H11F H 0.7688 -0.0136 -0.5631 0.264 Uiso 1 1 d R . .
C1C C 0.978(6) 0.3175(18) 0.713(8) 0.11(3) Uiso 1 1 d D A 2
H1C1 H 1.0134 0.3251 0.6433 0.171 Uiso 1 1 d R A 2
H1C2 H 1.0108 0.3266 0.7939 0.171 Uiso 1 1 d R A 2
H1C3 H 0.9180 0.3306 0.7001 0.171 Uiso 1 1 d R A 2
N3C N 0.969(4) 0.2727(14) 0.708(5) 0.076(18) Uiso 1 1 d D A 2
C2C C 1.011(4) 0.2514(15) 0.635(5) 0.050(15) Uiso 1 1 d D A 2
H2C H 1.0460 0.2616 0.5715 0.059 Uiso 1 1 calc R A 2
N1C N 0.997(5) 0.2087(16) 0.665(6) 0.11(3) Uiso 1 1 d D A 2
C5C C 0.946(5) 0.212(2) 0.776(7) 0.09(3) Uiso 1 1 d D A 2
H5C H 0.9282 0.1896 0.8241 0.111 Uiso 1 1 calc R A 2
C4C C 0.928(4) 0.2508(16) 0.799(5) 0.056(17) Uiso 1 1 d D A 2
H4C H 0.8943 0.2614 0.8634 0.067 Uiso 1 1 calc R A 2
C6C C 1.022(6) 0.1743(19) 0.602(7) 0.10(3) Uiso 1 1 d D A 2
H6C1 H 1.0444 0.1835 0.5226 0.119 Uiso 1 1 calc R A 2
H6C2 H 0.9648 0.1586 0.5774 0.119 Uiso 1 1 calc R A 2
C7C C 1.093(6) 0.143(3) 0.667(10) 0.12(3) Uiso 1 1 d D A 2
H7C1 H 1.1186 0.1270 0.6000 0.138 Uiso 1 1 calc R A 2
H7C2 H 1.1445 0.1587 0.7135 0.138 Uiso 1 1 calc R A 2
C8C C 1.055(8) 0.116(4) 0.754(11) 0.13(4) Uiso 1 1 d . A 2
H8C1 H 1.0009 0.1022 0.7074 0.158 Uiso 1 1 calc R A 2
H8C2 H 1.0325 0.1326 0.8221 0.158 Uiso 1 1 calc R A 2
C9C C 1.115(10) 0.084(5) 0.813(14) 0.18(6) Uiso 1 1 d . A 2
H9C1 H 1.1351 0.0661 0.7472 0.216 Uiso 1 1 calc R A 2
H9C2 H 1.1695 0.0971 0.8602 0.216 Uiso 1 1 calc R A 2
C10C C 1.068(11) 0.061(5) 0.898(17) 0.20(7) Uiso 1 1 d . A 2
H10E H 1.0181 0.0467 0.8446 0.246 Uiso 1 1 calc R A 2
H10F H 1.0373 0.0814 0.9491 0.246 Uiso 1 1 calc R A 2
C11C C 1.110(13) 0.031(6) 0.989(19) 0.27(10) Uiso 1 1 d . A 2
H11G H 1.1559 0.0145 0.9502 0.405 Uiso 1 1 d R A 2
H11H H 1.0639 0.0122 1.0173 0.405 Uiso 1 1 d R A 2
H11I H 1.1399 0.0459 1.0615 0.405 Uiso 1 1 d R A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A U1 O1A 152(2) . . ?
O2A U1 O1 66.9(17) . . ?
O1A U1 O1 87.6(15) . . ?
O2A U1 O3 74.1(16) . . ?
O1A U1 O3 85.9(15) . . ?
O1 U1 O3 65.3(11) . . ?
O2A U1 O11 97.3(17) . . ?
O1A U1 O11 90.7(16) . . ?
O1 U1 O11 129.2(12) . . ?
O3 U1 O11 64.0(12) . . ?
O2A U1 O22 90.8(16) . . ?
O1A U1 O22 88.9(14) . . ?
O1 U1 O22 67.4(11) . . ?
O3 U1 O22 132.5(11) . . ?
O11 U1 O22 163.4(12) . . ?
O2A U1 O12 111.6(17) . . ?
O1A U1 O12 94.2(15) . . ?
O1 U1 O12 177.9(12) . . ?
O3 U1 O12 116.0(12) . . ?
O11 U1 O12 52.0(12) . . ?
O22 U1 O12 111.5(12) . . ?
O2A U1 O21 101.9(16) . . ?
O1A U1 O21 99.2(15) . . ?
O1 U1 O21 117.3(11) . . ?
O3 U1 O21 174.3(12) . . ?
O11 U1 O21 113.1(12) . . ?
O22 U1 O21 50.7(11) . . ?
O12 U1 O21 61.3(12) . . ?
O2A U1 N2 96.0(16) . . ?
O1A U1 N2 95.6(14) . . ?
O1 U1 N2 92.6(12) . . ?
O3 U1 N2 157.8(11) . . ?
O11 U1 N2 138.0(12) . . ?
O22 U1 N2 25.8(11) . . ?
O12 U1 N2 86.1(12) . . ?
O21 U1 N2 24.9(10) . . ?
O2A U1 N1 103.9(18) . . ?
O1A U1 N1 95.1(16) . . ?
O1 U1 N1 155.7(14) . . ?
O3 U1 N1 90.8(14) . . ?
O11 U1 N1 26.9(14) . . ?
O22 U1 N1 136.7(14) . . ?
O12 U1 N1 25.3(13) . . ?
O21 U1 N1 86.2(14) . . ?
N2 U1 N1 111.1(14) . . ?
O2B U2 O1B 145.1(14) . . ?
O2B U2 O42 51.6(13) . . ?
O1B U2 O42 113.7(9) . . ?
O2B U2 O2 91.9(15) . . ?
O1B U2 O2 76.7(11) . . ?
O42 U2 O2 131.8(10) . . ?
O2B U2 O4 93.2(14) . . ?
O1B U2 O4 52.0(11) . . ?
O42 U2 O4 83.6(11) . . ?
O2 U2 O4 66.2(11) . . ?
O2B U2 O41 94.6(14) . . ?
O1B U2 O41 99.0(11) . . ?
O42 U2 O41 54.8(10) . . ?
O2 U2 O41 173.0(12) . . ?
O4 U2 O41 115.6(12) . . ?
O2B U2 N4 89.0(16) . . ?
O1B U2 N4 76.5(13) . . ?
O42 U2 N4 38.9(12) . . ?
O2 U2 N4 133.7(13) . . ?
O4 U2 N4 67.5(14) . . ?
O41 U2 N4 48.9(13) . . ?
O2B U2 O32 89.4(15) . . ?
O1B U2 O32 125.5(12) . . ?
O42 U2 O32 97.4(12) . . ?
O2 U2 O32 114.5(12) . . ?
O4 U2 O32 177.4(12) . . ?
O41 U2 O32 63.4(12) . . ?
N4 U2 O32 111.9(14) . . ?
O2B U2 O31 87.8(14) . . ?
O1B U2 O31 115.1(12) . . ?
O42 U2 O31 131.1(11) . . ?
O2 U2 O31 64.1(12) . . ?
O4 U2 O31 130.2(13) . . ?
O41 U2 O31 113.9(12) . . ?
N4 U2 O31 162.1(14) . . ?
O32 U2 O31 50.5(13) . . ?
O2B U2 N3 88.5(14) . . ?
O1B U2 N3 123.8(12) . . ?
O42 U2 N3 115.3(11) . . ?
O2 U2 N3 90.1(12) . . ?
O4 U2 N3 156.3(13) . . ?
O41 U2 N3 87.8(13) . . ?
N4 U2 N3 136.2(14) . . ?
O32 U2 N3 24.4(12) . . ?
O31 U2 N3 26.1(12) . . ?
U2 O2B O42 80.2(17) . . ?
O13 N1 O12 124(5) . . ?
O13 N1 O11 120(5) . . ?
O12 N1 O11 116(4) . . ?
O13 N1 U1 176(4) . . ?
O12 N1 U1 58(2) . . ?
O11 N1 U1 58(2) . . ?
N1 O11 U1 95(3) . . ?
N1 O12 U1 96(3) . . ?
O21 N2 O23 121(4) . . ?
O21 N2 O22 122(4) . . ?
O23 N2 O22 117(4) . . ?
O21 N2 U1 62(2) . . ?
O23 N2 U1 176(3) . . ?
O22 N2 U1 59(2) . . ?
N2 O21 U1 93(3) . . ?
N2 O22 U1 95(3) . . ?
C1 O1 U1 122(3) . . ?
O1 C1 O2 127(4) . . ?
O1 C1 C2 116(5) . . ?
O2 C1 C2 118(5) . . ?
C1 O2 U2 120(3) . . ?
O3 C2 O4 119(6) . . ?
O3 C2 C1 116(6) . . ?
O4 C2 C1 116(6) . . ?
C2 O3 U1 117(4) . . ?
C2 O4 U2 117(4) . . ?
O33 N3 O32 124(5) . . ?
O33 N3 O31 122(5) . . ?
O32 N3 O31 115(5) . . ?
O33 N3 U2 179(4) . . ?
O32 N3 U2 57(3) . . ?
O31 N3 U2 58(3) . . ?
N3 O31 U2 96(3) . . ?
N3 O32 U2 99(3) . . ?
O42 N4 U2 63.2(17) . . ?
N4 O42 O2B 123(2) . . ?
N4 O42 U2 77.9(19) . . ?
O2B O42 U2 48.2(12) . . ?
O53 N5 O52 120(5) . . ?
O53 N5 O51 119(6) . . ?
O52 N5 O51 120(6) . . ?
C6A N1A C2A 129(4) . . ?
C6A N1A C5A 130(4) . . ?
C2A N1A C5A 101(4) . . ?
N3A C2A N1A 109(4) . . ?
C2A N3A C4A 115(4) . . ?
C2A N3A C1A 122(4) . . ?
C4A N3A C1A 122(4) . . ?
C5A C4A N3A 104(4) . . ?
C4A C5A N1A 111(5) . . ?
N1A C6A C7A 113(5) . . ?
C8A C7A C6A 110(5) . . ?
C9A C8A C7A 110(6) . . ?
C10A C9A C8A 112(7) . . ?
C9A C10A C11A 108(9) . . ?
C2B N1B C6B 128(6) . . ?
C2B N1B C5B 106(6) . . ?
C6B N1B C5B 126(6) . . ?
N1B C2B N3B 112(6) . . ?
C2B N3B C4B 104(6) . . ?
C2B N3B C1B 129(6) . . ?
C4B N3B C1B 127(6) . . ?
C5B C4B N3B 110(6) . . ?
C4B C5B N1B 108(6) . . ?
N1B C6B C7B 115(5) . . ?
C8B C7B C6B 115(5) . . ?
C9B C8B C7B 116(7) . . ?
C10B C9B C8B 116(6) . . ?
C11B C10B C9B 115(8) . . ?
C2C N3C C4C 115(4) . . ?
C2C N3C C1C 121(4) . . ?
C4C N3C C1C 122(4) . . ?
N3C C2C N1C 108(4) . . ?
C6C N1C C2C 129(5) . . ?
C6C N1C C5C 129(5) . . ?
C2C N1C C5C 101(4) . . ?
C4C C5C N1C 111(5) . . ?
C5C C4C N3C 104(4) . . ?
N1C C6C C7C 121(8) . . ?
C8C C7C C6C 113(8) . . ?
C7C C8C C9C 117(10) . . ?
C10C C9C C8C 110(10) . . ?
C9C C10C C11C 125(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2A 1.66(4) . ?
U1 O1A 1.78(4) . ?
U1 O1 2.33(4) . ?
U1 O3 2.41(3) . ?
U1 O11 2.52(3) . ?
U1 O22 2.52(3) . ?
U1 O12 2.54(3) . ?
U1 O21 2.59(3) . ?
U1 N2 2.92(4) . ?
U1 N1 2.96(5) . ?
U2 O2B 1.72(4) . ?
U2 O1B 1.98(3) . ?
U2 O42 2.27(2) . ?
U2 O2 2.42(4) . ?
U2 O4 2.43(3) . ?
U2 O41 2.47(3) . ?
U2 N4 2.49(5) . ?
U2 O32 2.53(4) . ?
U2 O31 2.53(4) . ?
U2 N3 2.98(5) . ?
O2B O42 1.80(4) . ?
N1 O13 1.18(6) . ?
N1 O12 1.27(6) . ?
N1 O11 1.34(6) . ?
N2 O21 1.23(5) . ?
N2 O23 1.26(5) . ?
N2 O22 1.27(5) . ?
O1 C1 1.26(6) . ?
C1 O2 1.29(6) . ?
C1 C2 1.43(9) . ?
C2 O3 1.27(8) . ?
C2 O4 1.36(8) . ?
N3 O33 1.21(6) . ?
N3 O32 1.25(6) . ?
N3 O31 1.32(6) . ?
N4 O42 1.60(5) . ?
N5 O53 1.22(6) . ?
N5 O52 1.23(7) . ?
N5 O51 1.24(7) . ?
C1A N3A 1.47(6) . ?
N1A C6A 1.37(6) . ?
N1A C2A 1.44(5) . ?
N1A C5A 1.47(6) . ?
C2A N3A 1.25(5) . ?
N3A C4A 1.39(5) . ?
C4A C5A 1.32(7) . ?
C6A C7A 1.56(6) . ?
C7A C8A 1.53(9) . ?
C8A C9A 1.51(9) . ?
C9A C10A 1.41(11) . ?
C10A C11A 1.49(19) . ?
C1B N3B 1.47(9) . ?
N1B C2B 1.30(8) . ?
N1B C6B 1.34(9) . ?
N1B C5B 1.42(8) . ?
C2B N3B 1.35(8) . ?
N3B C4B 1.41(9) . ?
C4B C5B 1.28(10) . ?
C6B C7B 1.54(9) . ?
C7B C8B 1.53(10) . ?
C8B C9B 1.52(10) . ?
C9B C10B 1.48(9) . ?
C10B C11B 1.43(11) . ?
C1C N3C 1.47(6) . ?
N3C C2C 1.26(5) . ?
N3C C4C 1.39(5) . ?
C2C N1C 1.45(6) . ?
N1C C6C 1.37(6) . ?
N1C C5C 1.48(7) . ?
C5C C4C 1.32(7) . ?
C6C C7C 1.56(7) . ?
C7C C8C 1.45(13) . ?
C8C C9C 1.45(15) . ?
C9C C10C 1.41(18) . ?
C10C C11C 1.5(2) . ?
